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Thymidine-5'-(dithio)phosphate

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Overview

Structure
DrugBank ID
DB02980
Type
Small Molecule
US Approved
NO
Other Approved
NO
Patents
0
Indicated Conditions
0
Clinical Trials
Phase 0
0
Phase 1
0
Phase 2
0
Phase 3
0
Phase 4
0

Identification

Generic Name
Thymidine-5'-(dithio)phosphate
DrugBank Accession Number
DB02980
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 354.34
Monoisotopic: 354.010914114
Chemical Formula
C10H15N2O6PS2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UNuclease P1Not AvailablePenicillium citrinum
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available
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Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleosides. These are compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at position 2.
Kingdom
Organic compounds
Super Class
Nucleosides, nucleotides, and analogues
Class
Pyrimidine nucleosides
Sub Class
Pyrimidine 2'-deoxyribonucleosides
Direct Parent
Pyrimidine 2'-deoxyribonucleosides
Alternative Parents
Pyrimidones / Phosphorodithioic acid O-monoesters / Hydropyrimidines / Vinylogous amides / Oxolanes / Heteroaromatic compounds / Ureas / Secondary alcohols / Lactams / Oxacyclic compounds
show 5 more
Substituents
Alcohol / Aromatic heteromonocyclic compound / Azacycle / Dithiophosphate o-ester / Heteroaromatic compound / Hydrocarbon derivative / Hydropyrimidine / Lactam / Organic dithiophosphate / Organic nitrogen compound
show 15 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
KMPXQZWMYQHTNT-XLPZGREQSA-N
InChI
InChI=1S/C10H15N2O6PS2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(18-8)4-17-19(16,20)21/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,20,21)/t6-,7+,8+/m0/s1
IUPAC Name
1-[(2R,4S,5R)-4-hydroxy-5-({[hydroxy(sulfanyl)sulfanylidene-lambda5-phosphanyl]oxy}methyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
SMILES
[H]N1C(=O)N(C=C(C)C1=O)[C@H]1C[C@H](O)[C@@H](COP(O)(S)=S)O1

References

General References
Not Available
PubChem Compound
6858204
PubChem Substance
46505644
ChemSpider
5257470
PDBe Ligand
THS
PDB Entries
1ak0 / 1k8l

Clinical Trials

Clinical Trials
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Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.659 mg/mLALOGPS
logP0.58ALOGPS
logP0.39Chemaxon
logS-2.7ALOGPS
pKa (Strongest Acidic)1.33Chemaxon
pKa (Strongest Basic)-3.2Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area108.33 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity78.27 m3·mol-1Chemaxon
Polarizability32.21 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.6466
Blood Brain Barrier+0.6648
Caco-2 permeable-0.755
P-glycoprotein substrateNon-substrate0.6446
P-glycoprotein inhibitor INon-inhibitor0.7973
P-glycoprotein inhibitor IINon-inhibitor0.9908
Renal organic cation transporterNon-inhibitor0.916
CYP450 2C9 substrateNon-substrate0.5269
CYP450 2D6 substrateNon-substrate0.8366
CYP450 3A4 substrateSubstrate0.5254
CYP450 1A2 substrateNon-inhibitor0.8629
CYP450 2C9 inhibitorNon-inhibitor0.8079
CYP450 2D6 inhibitorNon-inhibitor0.897
CYP450 2C19 inhibitorNon-inhibitor0.8206
CYP450 3A4 inhibitorNon-inhibitor0.5566
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8909
Ames testNon AMES toxic0.5633
CarcinogenicityNon-carcinogens0.7873
BiodegradationReady biodegradable0.5896
Rat acute toxicity2.4323 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9742
hERG inhibition (predictor II)Non-inhibitor0.7658
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-004l-4900000000-56ba33044348289245dd
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-056r-1469000000-65158e6bb65df4f47026
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0w29-0309000000-b9151f2e22b287897e03
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0032-9500000000-6761b3af78232ff42a20
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ox-9842000000-0886950eb56033c07dfa
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-056r-3911000000-8384bf01c9aea4a1ea20
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03ec-5940000000-0bd6d0efa80914f89e42
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-164.06984
predicted
DeepCCS 1.0 (2019)
[M+H]+166.4654
predicted
DeepCCS 1.0 (2019)
[M+Na]+172.68675
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Nuclease P1
Kind
Protein
Organism
Penicillium citrinum
Pharmacological action
Unknown
General Function
Hydrolyzes only single-stranded DNA and RNA without apparent specificity for bases.
Specific Function
endonuclease activity
Gene Name
Not Available
Uniprot ID
P24289
Uniprot Name
Nuclease P1
Molecular Weight
29226.835 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52